(8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) octadecanoate
| Internal ID | f428cb72-2303-46c4-9d56-eb1f41b46c2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CC(C5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)O)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CC(C5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)O)C)C)C |
| InChI | InChI=1S/C48H84O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(51)52-41-29-30-45(6)37(44(41,4)5)28-31-46(7)38(45)27-26-36-43-35(3)34(2)32-39(49)48(43,9)40(50)33-47(36,46)8/h32,35-41,43,49-50H,10-31,33H2,1-9H3 |
| InChI Key | KVCRAQOMLGLUDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H84O4 |
| Molecular Weight | 725.20 g/mol |
| Exact Mass | 724.63696116 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 15.40 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.61% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.40% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.35% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.66% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.48% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.45% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.42% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.12% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.77% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.27% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.62% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.49% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.25% | 92.98% |
| CHEMBL5028 | O14672 | ADAM10 | 83.25% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.19% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Arnica lonchophylla |
| PubChem | 163048738 |
| LOTUS | LTS0198619 |
| wikiData | Q105146461 |